3-{4-[1-(dimethylamino)ethyl]phenyl}-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 662387
• 分子式: C20H26N2O5S
• 平均质量: 406.49584
• 单一同位素质量: 406.15624294
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(C(N(C)C)C)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(cc1)C(N(C)C)C)C(=O)O
• InChI: InChI=1S/C20H26N2O5S/c1-14(22(2)3)15-5-7-16(8-6-15)17-11-18(20(23)24)13-19(12-17)28(25,26)21-9-10-27-4/h5-8,11-14,21H,9-10H2,1-4H3,(H,23,24)
• InChIKey: AVJLQNBGIQGPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(dimethylamino)ethyl]phenyl}-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-{4-[1-(dimethylamino)ethyl]phenyl}-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 4'-[1-(dimethylamino)ethyl]-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.661239
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31661385
• LogD (pH = 7.4): -0.31850055
• Log P: -0.3132724
• 摩尔折射率: 109.51 cm^3
• 极化性: 43.972897 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.82
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8